3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine

C30H39N3 — CID 123729146

IUPAC3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine
SMILESCC1=C(CCc2ccc3c(n2)NC(C)CC3)N=C2C3=C(C=CCC2C1C)C(C)C(C)CC=C3
InChIInChI=1S/C30H39N3/c1-18-8-6-11-27-25(20(18)3)9-7-10-26-21(4)22(5)28(33-29(26)27)17-16-24-15-14-23-13-12-19(2)31-30(23)32-24/h6-7,9,11,14-15,18-21,26H,8,10,12-13,16-17H2,1-5H3,(H,31,32)
InChIKeyPSHKZILUXSKLBM-UHFFFAOYSA-N
MW441.66 g/mol
LogP7.23
Rot. Bonds3

About 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine

3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine (PubChem CID 123729146) has the molecular formula C30H39N3 and a molecular weight of 441.66 g/mol. Its IUPAC name is 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine.

Molecular Properties

Compound Name3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine
PubChem CID123729146
Molecular FormulaC30H39N3
Molecular Weight441.66 g/mol
Exact Mass441.31
IUPAC Name3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine
SMILESCC1=C(CCc2ccc3c(n2)NC(C)CC3)N=C2C3=C(C=CCC2C1C)C(C)C(C)CC=C3
InChIInChI=1S/C30H39N3/c1-18-8-6-11-27-25(20(18)3)9-7-10-26-21(4)22(5)28(33-29(26)27)17-16-24-15-14-23-13-12-19(2)31-30(23)32-24/h6-7,9,11,14-15,18-21,26H,8,10,12-13,16-17H2,1-5H3,(H,31,32)
InChIKeyPSHKZILUXSKLBM-UHFFFAOYSA-N
XLogP7.23
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine?
The IUPAC name of 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine (CID 123729146) is 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine.
What is the SMILES notation for 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine?
The canonical SMILES for 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine is CC1=C(CCc2ccc3c(n2)NC(C)CC3)N=C2C3=C(C=CCC2C1C)C(C)C(C)CC=C3.
What is the InChIKey of 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine?
The InChIKey is PSHKZILUXSKLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3/c1-18-8-6-11-27-25(20(18)3)9-7-10-26-21(4)22(5)28(33-29(26)27)17-16-24-15-14-23-13-12-19(2)31-30(23)32-24/h6-7,9,11,14-15,18-21,26H,8,10,12-13,16-17H2,1-5H3,(H,31,32).
What are the key properties of 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine?
3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine has a molecular weight of 441.66 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,9-tetramethyl-2-[2-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-4,4a,5,8,9,10-hexahydroheptaleno[1,2-b]pyridine is sourced from PubChem (CID 123729146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).